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Basic Information
CAS No.: 471-77-2
Name: NEOABIETIC ACID
Molecular Structure:
Molecular Structure of 471-77-2 (NEOABIETIC ACID)
Formula: C20H30O2
Molecular Weight: 302.457
Synonyms: Abieta-8(14),13(15)-dien-18-oic acid;8(14),13(15)-Abietadien-18-oic acid;Podocarp-8(14)-en-15-oic acid,13-isopropylidene;CTCM 189;NEOABIETIC ACID,STANDARD FOR GC;Neoabietsaeure;13-isopropylidene-podocarp-8(14)-en-15-oicaci;Abietadien-(8(14).13(15))-saeure-(18);Neoabietinsaeure;13-Isopropylidenepodocarp-8(14)-en-18-oic acid;Abieta-8(14),13(15)-dien-18-saeure;[1theta-(1alpha,4abeta,4balpha,10aalpha)]-methyl-7-(1-methylethylidene);Neoabietic acid;
Density: 1.06g/cm3
Melting Point: 173.25°C
Boiling Point: 433.4°Cat760mmHg
Flash Point: 206°C
Hazard Symbols: Xi
Risk Codes: R36/37/38
Safety: Mutation data reported. When heated to decomposition it emits acrid smoke and fumes.
PSA: 37.30000
LogP: 5.35030
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Chemistry

Molecule structure of Neoabietic acid (CAS NO.471-77-2) :

IUPAC Name: (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid 
Molecular Weight: 302.451 g/mol
Molecular Formula: C20H30O2 
Density: 1.06 g/cm3 
Boiling Point: 433.4 °C at 760 mmHg 
Flash Point: 206 °C
Molar Volume: 283.7 cm3
Polarizability: 35.39×10-24 cm3
Surface Tension: 40.8 dyne/cm 
Enthalpy of Vaporization: 75.58 kJ/mol
Vapour Pressure: 1.01E-08 mmHg at 25 °C
XLogP3-AA: 5.1
H-Bond Donor: 1
H-Bond Acceptor: 2
Rotatable Bond Count: 1
Exact Mass: 302.22458
MonoIsotopic Mass: 302.22458
Topological Polar Surface Area: 37.3
Heavy Atom Count: 22
Complexity: 552
Defined Atom StereoCenter Count: 4
Canonical SMILES: CC(=C1CCC2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C)C
Isomeric SMILES: CC(=C1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C
InChI: InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12,16-17H,5-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
InChIKey: KGMSWPSAVZAMKR-ONCXSQPRSA-N
Product Categories of Neoabietic acid (CAS NO.471-77-2) : NA - NIFA/FAME/Lipids/Steroids; Fatty AcidsAlphabetic; Free Fatty Acids; Lipid Analytical Standards; N; Neats; Other Lipid Related Products
 

Toxicity Data With Reference

1.    

mmo-sat 500 µg/plate

     ENMUDM    Environmental Mutagenesis. 1 (1979),361.
2.    

mmo-smc 750 mg/L

     MUREAV    Mutation Research. 119 (1983),273.

Safety Profile

Mutation data reported. When heated to decomposition it emits acrid smoke and fumes.
Hazard Codes: IrritantXi
Risk Statements: 36/37/38
R36/37/38: Irritating to eyes, respiratory system and skin
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S36: Wear suitable protective clothing
WGK Germany: 3
RTECS: TP8740000
F: 10-23

Specification

 Neoabietic acid (CAS NO.471-77-2) is also called [1-Theta-(1-alpha,4-abeta,4-balpha,10-aalpha)]-methyl-7-(1-methylethylidene) ; 13-Isopropylidene-podocarp-8(14)-en-15-oicaci ; 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethylidene)-, [1R-(1alpha,4abeta,4balpha,10aalpha)]- ; Abieta-8(14),13(15)-dien-18-oic acid ; Podocarp-8(14)-en-15-oic acid, 13-isopropylidene- ; (1R)-1,2,3,4,4a,4bα,5,6,7,9,10,10aα-Dodecahydro-1,4aβ-dimethyl-7-(1-methylethylidene)-1α-phenanthrenecarboxylic acid .